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gromacs: add adh_dodec, change nsteps to variable #356
gromacs: add adh_dodec, change nsteps to variable #356
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Also removed resthwat in favour of resetstep
Make the gromacs command, subcommand and most currently used parameters variables: gmx: Name of the gromacs binary - to be able to support both gmx_mpi (for gromacs+mpi) and gmx (for gromacs~mpi) grompp: prefix for how to run grompp. This is primarily to be able to use mpirun with -n 1 for mpi builds where applications needs to be run with mpirun even for -n 1 mdrun: Primarily to complement the grompp variable verbose: To turn on and of verbose mode (it usually has a slight performance impact) nopmetune: To control the parameter with the same name dlb: Value for dynamic load balancing (yes or no) |
Hey Daniel! PR is looking good, main blocker now is the style. Our report hides the useful bit in the middle, so here it is incase it's useful
We value the contribution and are happy to help out with fixing the style stuff, just let us know |
Thanks for the feedback, hopefully addressed now. |
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One small request, otherwise this LGTM.
Also remove resethway in favour of resetstep